2-(1H-1,3-benzodiazol-2-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 862490
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(NC(=O)N2C(c3nc4c([nH]3)cccc4)CCC2)cc(nn1C)C(C)(C)C
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C20H26N6O/c1-20(2,3)16-12-17(25(4)24-16)23-19(27)26-11-7-10-15(26)18-21-13-8-5-6-9-14(13)22-18/h5-6,8-9,12,15H,7,10-11H2,1-4H3,(H,21,22)(H,23,27)
• InChIKey: OSXUHUDBFIMIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-N-(5-tert-butyl-2-methylpyrazol-3-yl)pyrrolidine-1-carboxamide
• 别名: 2-(1H-benzimidazol-2-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.382774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.367285
• LogD (pH = 7.4): 3.4728892
• Log P: 3.474472
• 摩尔折射率: 115.9781 cm^3
• 极化性: 40.902702 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.02
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3